2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C17H21F3N2O4S — CID 137169611

IUPAC2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(C(OCc3ccc(C)cc3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22)
InChIKeyFKRXVZFCVGAMGW-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.58
Rot. Bonds4

About 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137169611) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137169611
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(C(OCc3ccc(C)cc3)C(F)(F)F)C(O)C2O)S1
InChIInChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22)
InChIKeyFKRXVZFCVGAMGW-UHFFFAOYSA-N
XLogP1.58
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137169611) is 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/NC2C(OC(C(OCc3ccc(C)cc3)C(F)(F)F)C(O)C2O)S1.
What is the InChIKey of 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is FKRXVZFCVGAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c1-8-3-5-9(6-4-8)7-25-14(17(18,19)20)13-12(24)11(23)10-15(26-13)27-16(21-2)22-10/h3-6,10-15,23-24H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 406.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-5-[2,2,2-trifluoro-1-[(4-methylphenyl)methoxy]ethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137169611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).